N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C18H18N4O7S — CID 55985098

IUPACN-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCN(C)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H18N4O7S/c1-20(2)30(27,28)16-6-4-3-5-13(16)19-17(23)10-21-14-9-12(22(25)26)7-8-15(14)29-11-18(21)24/h3-9H,10-11H2,1-2H3,(H,19,23)
InChIKeyUKTUXSWMZLYKOZ-UHFFFAOYSA-N
MW434.43 g/mol
LogP1.21
Rot. Bonds6

About N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 55985098) has the molecular formula C18H18N4O7S and a molecular weight of 434.43 g/mol. Its IUPAC name is N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID55985098
Molecular FormulaC18H18N4O7S
Molecular Weight434.43 g/mol
Exact Mass434.09
IUPAC NameN-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCN(C)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H18N4O7S/c1-20(2)30(27,28)16-6-4-3-5-13(16)19-17(23)10-21-14-9-12(22(25)26)7-8-15(14)29-11-18(21)24/h3-9H,10-11H2,1-2H3,(H,19,23)
InChIKeyUKTUXSWMZLYKOZ-UHFFFAOYSA-N
XLogP1.21
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55887556
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 55985098) is N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CN(C)S(=O)(=O)c1ccccc1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is UKTUXSWMZLYKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O7S/c1-20(2)30(27,28)16-6-4-3-5-13(16)19-17(23)10-21-14-9-12(22(25)26)7-8-15(14)29-11-18(21)24/h3-9H,10-11H2,1-2H3,(H,19,23).
What are the key properties of N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 434.43 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 55985098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).